REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ag3_1_A DATA FIRST_RESID 5 DATA SEQUENCE IEDKLEEILS XYHIENELAR IKKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.121 176.117 0.006 0.000 1.063 5 I CA 0.000 61.303 61.300 0.005 0.000 1.566 5 I CB 0.000 38.003 38.000 0.005 0.000 1.214 6 E N 0.855 121.058 120.200 0.005 0.000 2.204 6 E HA -0.271 4.080 4.350 0.000 0.000 0.195 6 E C 1.301 177.905 176.600 0.007 0.000 0.990 6 E CA 2.103 58.506 56.400 0.006 0.000 0.821 6 E CB -0.735 28.968 29.700 0.004 0.000 0.750 6 E HN 0.585 nan 8.360 nan 0.000 0.477 7 D N 0.317 120.721 120.400 0.006 0.000 2.116 7 D HA -0.146 4.495 4.640 0.000 0.000 0.193 7 D C 1.949 178.255 176.300 0.010 0.000 0.998 7 D CA 1.634 55.638 54.000 0.007 0.000 0.836 7 D CB -0.061 40.742 40.800 0.006 0.000 0.951 7 D HN 0.433 nan 8.370 nan 0.000 0.449 8 K N -0.160 120.246 120.400 0.010 0.000 2.148 8 K HA 0.001 4.322 4.320 0.000 0.000 0.204 8 K C 2.200 178.809 176.600 0.015 0.000 1.050 8 K CA 0.396 56.690 56.287 0.012 0.000 0.942 8 K CB -0.062 32.444 32.500 0.010 0.000 0.724 8 K HN 0.222 nan 8.250 nan 0.000 0.446 9 L N 0.823 122.054 121.223 0.014 0.000 2.156 9 L HA -0.138 4.203 4.340 0.000 0.000 0.208 9 L C 2.480 179.363 176.870 0.022 0.000 1.095 9 L CA 0.892 55.742 54.840 0.017 0.000 0.770 9 L CB -0.248 41.820 42.059 0.014 0.000 0.914 9 L HN 0.056 nan 8.230 nan 0.000 0.439 10 E N -0.270 119.941 120.200 0.019 0.000 2.077 10 E HA -0.271 4.079 4.350 0.000 0.000 0.193 10 E C 1.999 178.617 176.600 0.029 0.000 0.989 10 E CA 1.278 57.690 56.400 0.020 0.000 0.800 10 E CB -0.126 29.581 29.700 0.012 0.000 0.746 10 E HN 0.560 nan 8.360 nan 0.000 0.452 11 E N -0.370 119.845 120.200 0.026 0.000 2.107 11 E HA -0.121 4.230 4.350 0.000 0.000 0.191 11 E C 2.203 178.826 176.600 0.039 0.000 0.982 11 E CA 0.961 57.379 56.400 0.030 0.000 0.809 11 E CB -0.143 29.570 29.700 0.022 0.000 0.756 11 E HN 0.386 nan 8.360 nan 0.000 0.459 12 I N 0.849 121.440 120.570 0.035 0.000 2.142 12 I HA -0.317 3.853 4.170 0.000 0.000 0.240 12 I C 2.382 178.535 176.117 0.059 0.000 1.078 12 I CA 1.006 62.329 61.300 0.039 0.000 1.343 12 I CB -0.217 37.801 38.000 0.030 0.000 1.046 12 I HN 0.170 nan 8.210 nan 0.000 0.405 13 L N 0.094 121.356 121.223 0.065 0.000 2.187 13 L HA -0.164 4.177 4.340 0.000 0.000 0.213 13 L C 1.689 178.658 176.870 0.165 0.000 1.100 13 L CA 0.435 55.333 54.840 0.098 0.000 0.765 13 L CB -0.637 41.462 42.059 0.068 0.000 0.904 13 L HN 0.172 nan 8.230 nan 0.000 0.437 17 H N 1.577 119.842 119.070 -1.340 0.000 2.363 17 H HA 0.110 4.666 4.556 0.000 0.000 0.301 17 H C 1.769 176.864 175.328 -0.388 0.000 1.074 17 H CA 2.710 58.201 56.048 -0.928 0.000 1.354 17 H CB -0.208 29.014 29.762 -0.901 0.000 1.397 17 H HN 0.480 nan 8.280 nan 0.000 0.516 18 I N 0.445 120.781 120.570 -0.390 0.000 2.194 18 I HA -0.281 3.889 4.170 0.000 0.000 0.246 18 I C 2.403 178.382 176.117 -0.229 0.000 1.093 18 I CA 1.729 62.858 61.300 -0.285 0.000 1.355 18 I CB -0.254 37.657 38.000 -0.148 0.000 1.046 18 I HN 0.407 nan 8.210 nan 0.000 0.413 19 E N 0.482 120.578 120.200 -0.173 0.000 2.051 19 E HA -0.220 4.130 4.350 0.000 0.000 0.192 19 E C 1.948 178.488 176.600 -0.100 0.000 0.991 19 E CA 1.189 57.529 56.400 -0.099 0.000 0.799 19 E CB -0.043 29.637 29.700 -0.035 0.000 0.748 19 E HN 0.440 nan 8.360 nan 0.000 0.449 20 N N 0.721 119.347 118.700 -0.123 0.000 2.104 20 N HA -0.166 4.574 4.740 0.000 0.000 0.190 20 N C 1.578 177.016 175.510 -0.121 0.000 1.024 20 N CA 0.986 53.985 53.050 -0.085 0.000 0.853 20 N CB -0.120 38.347 38.487 -0.034 0.000 1.008 20 N HN 0.168 nan 8.380 nan 0.000 0.424 21 E N 0.590 120.652 120.200 -0.229 0.000 2.158 21 E HA 0.035 4.385 4.350 0.000 0.000 0.191 21 E C 2.259 178.781 176.600 -0.130 0.000 0.982 21 E CA 0.096 56.370 56.400 -0.209 0.000 0.823 21 E CB -0.204 29.293 29.700 -0.339 0.000 0.766 21 E HN 0.374 nan 8.360 nan 0.000 0.468 22 L N 0.544 121.694 121.223 -0.122 0.000 2.083 22 L HA -0.177 4.163 4.340 0.000 0.000 0.209 22 L C 2.456 179.294 176.870 -0.054 0.000 1.083 22 L CA 1.220 56.013 54.840 -0.078 0.000 0.752 22 L CB -0.449 41.568 42.059 -0.070 0.000 0.899 22 L HN 0.069 nan 8.230 nan 0.000 0.433 23 A N -0.046 122.744 122.820 -0.050 0.000 1.897 23 A HA -0.226 4.094 4.320 0.000 0.000 0.215 23 A C 2.301 179.869 177.584 -0.027 0.000 1.181 23 A CA 1.533 53.551 52.037 -0.031 0.000 0.620 23 A CB -0.431 18.556 19.000 -0.021 0.000 0.821 23 A HN 0.276 nan 8.150 nan 0.000 0.443 24 R N 0.426 120.906 120.500 -0.033 0.000 2.096 24 R HA -0.115 4.226 4.340 0.000 0.000 0.240 24 R C 1.719 178.003 176.300 -0.025 0.000 1.139 24 R CA 2.112 58.196 56.100 -0.026 0.000 0.952 24 R CB -1.017 29.265 30.300 -0.029 0.000 0.854 24 R HN 0.527 nan 8.270 nan 0.000 0.436 25 I N 0.758 121.308 120.570 -0.034 0.000 2.151 25 I HA -0.362 3.809 4.170 0.000 0.000 0.243 25 I C 2.413 178.518 176.117 -0.021 0.000 1.080 25 I CA 1.715 62.998 61.300 -0.028 0.000 1.339 25 I CB -0.309 37.670 38.000 -0.035 0.000 1.039 25 I HN 0.226 nan 8.210 nan 0.000 0.409 26 K N 0.312 120.700 120.400 -0.021 0.000 2.044 26 K HA -0.254 4.067 4.320 0.000 0.000 0.210 26 K C 2.447 179.040 176.600 -0.011 0.000 1.049 26 K CA 1.706 57.984 56.287 -0.016 0.000 0.927 26 K CB -0.248 32.243 32.500 -0.015 0.000 0.713 26 K HN 0.074 nan 8.250 nan 0.000 0.443 27 K N 1.225 121.618 120.400 -0.011 0.000 2.044 27 K HA -0.105 4.215 4.320 0.000 0.000 0.210 27 K C 2.154 178.750 176.600 -0.007 0.000 1.049 27 K CA 1.305 57.587 56.287 -0.007 0.000 0.927 27 K CB -0.677 31.820 32.500 -0.006 0.000 0.713 27 K HN 0.258 nan 8.250 nan 0.000 0.443 28 L N 0.201 121.419 121.223 -0.009 0.000 2.349 28 L HA -0.022 4.318 4.340 0.000 0.000 0.220 28 L C 1.373 178.239 176.870 -0.007 0.000 1.130 28 L CA 0.671 55.506 54.840 -0.008 0.000 0.791 28 L CB -0.493 41.560 42.059 -0.009 0.000 0.918 28 L HN 0.175 nan 8.230 nan 0.000 0.444 29 L N 0.000 121.218 121.223 -0.008 0.000 0.000 29 L HA 0.000 4.340 4.340 0.000 0.000 0.000 29 L CA 0.000 54.836 54.840 -0.007 0.000 0.000 29 L CB 0.000 42.054 42.059 -0.009 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000